(1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 204334
• Molecular Formular: C27H29NO7
• Molecular Mass: 479.52166
• Monoisotopic Mass: 479.19440227
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C27H29NO7/c1-16(26(30)28-15-17-3-5-19(6-4-17)27(31)32)34-21-11-12-22-23(14-25(29)35-24(22)13-21)18-7-9-20(33-2)10-8-18/h7-14,16-17,19H,3-6,15H2,1-2H3,(H,28,30)(H,31,32)/t16?,17-,19-
• InChIKey: UVOFNFYZAGDDSB-UTPHLMKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy}propanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164260244
• PubChem CID: 3753290

CALCULATED PROPERTIES

• Acid pKa: 4.1866508
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.370397
• LogD (pH = 7.4): 0.6592293
• Log P: 3.7017245
• Molar Refractivity: 137.31 cm^3
• Polarizability: 49.75767 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds